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Drug Design

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Showing 401–440 of 440 papers

TitleStatusHype
Rigid Protein-Protein Docking via Equivariant Elliptic-Paraboloid Interface PredictionCode0
Roughness of molecular property landscapes and its impact on modellabilityCode0
BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule GenerationCode0
Fréchet ChemNet Distance: A metric for generative models for molecules in drug discoveryCode0
Assay2Mol: large language model-based drug design using BioAssay contextCode0
Learning MDL logic programs from noisy dataCode0
Equivalent Distance Geometry Error for Molecular Conformation ComparisonCode0
Learning big logical rules by joining small rulesCode0
CrossBind: Collaborative Cross-Modal Identification of Protein Nucleic-Acid-Binding ResiduesCode0
EquiBoost: An Equivariant Boosting Approach to Molecular Conformation GenerationCode0
Large Language Models for Controllable Multi-property Multi-objective Molecule OptimizationCode0
Critical review of conformational B-cell epitope prediction methodsCode0
Predicting solvation free energies with an implicit solvent machine learning potentialCode0
Insights into performance evaluation of com-pound-protein interaction prediction methodsCode0
ClaPIM: Scalable Sequence CLAssification using Processing-In-MemoryCode0
Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMsCode0
CASTER: Predicting Drug Interactions with Chemical Substructure RepresentationCode0
DrugGen enhances drug discovery with large language models and reinforcement learningCode0
Sever: A Robust Meta-Algorithm for Stochastic OptimizationCode0
Image-Conditioned Graph Generation for Road Network ExtractionCode0
Guided Multi-objective Generative AI to Enhance Structure-based Drug DesignCode0
GGL-PPI: Geometric Graph Learning to Predict Mutation-Induced Binding Free Energy ChangesCode0
Protein-Ligand Scoring with Convolutional Neural NetworksCode0
An Equivariant Generative Framework for Molecular Graph-Structure Co-DesignCode0
An Efficient MCMC Approach to Energy Function Optimization in Protein Structure PredictionCode0
Visualizing Convolutional Neural Network Protein-Ligand ScoringCode0
Dr-COVID: Graph Neural Networks for SARS-CoV-2 Drug RepurposingCode0
DP-Fast MH: Private, Fast, and Accurate Metropolis-Hastings for Large-Scale Bayesian InferenceCode0
Discriminative Embeddings of Latent Variable Models for Structured DataCode0
Carbonic anhydrase II simulated with a universal neural network potentialCode0
GEO-Nav: a geometric dataset of voltage-gated sodium channelsCode0
TurboHopp: Accelerated Molecule Scaffold Hopping with Consistency ModelsCode0
Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual ScreeningCode0
Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule GenerationCode0
YZS-model: A Predictive Model for Organic Drug Solubility Based on Graph Convolutional Networks and Transformer-AttentionCode0
Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference?Code0
A Deep Generative Model for Fragment-Based Molecule GenerationCode0
Geometric Graph Learning with Extended Atom-Types Features for Protein-Ligand Binding Affinity PredictionCode0
DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction PredictionCode0
Deep Reinforcement Learning for De-Novo Drug DesignCode0
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